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Information card for entry 4104302
Preview
| Coordinates | 4104302.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | pentafluorophenyltetrahedrane |
|---|---|
| Formula | C19 H27 F5 Si3 |
| Calculated formula | C19 H27 F5 Si3 |
| SMILES | [Si](C12C3(C1([Si](C)(C)C)C23[Si](C)(C)C)c1c(F)c(F)c(F)c(F)c1F)(C)(C)C |
| Title of publication | Perfluoroaryltetrahedranes: Tetrahedranes with Extended σ-π Conjugation |
| Authors of publication | Masaaki Nakamoto; Yusuke Inagaki; Motoaki Nishina; Akira Sekiguchi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 3172 - 3173 |
| a | 16.823 ± 0.0004 Å |
| b | 15.869 ± 0.0007 Å |
| c | 17.917 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4783.2 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0684 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.1311 |
| Weighted residual factors for all reflections included in the refinement | 0.1455 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178789 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/43. |
4104302.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4104302.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104302.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104302.cif |
| 28825 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4104302 via cif-deposit CGI script. |
4104302.cif |
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